4250820
  -OEChem-05191319482D

 32 33  0     0  0  0  0  0  0999 V2000
    2.0000   -1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4250820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgYQAAAADAqBniAzsJLIEACsAydydACCgCklBykJmCEwZtiIIPLBl5GEIQhokQLIzacYiACOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dichloro-N-[(6-methyl-2-pyridyl)carbamothioyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dichloro-N-[[(6-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2,4-dichloro-N-[(6-methylpyridin-2-yl)carbamothioyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-bis(chloranyl)-N-[(6-methylpyridin-2-yl)carbamothioyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dichloro-N-[(6-methyl-2-pyridyl)thiocarbamoyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11Cl2N3OS/c1-8-3-2-4-12(17-8)18-14(21)19-13(20)10-6-5-9(15)7-11(10)16/h2-7H,1H3,(H2,17,18,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WGUWEBOFBIKSPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
338.999988

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11Cl2N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
340.22764

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CC=C1)NC(=S)NC(=O)C2=C(C=C(C=C2)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CC=C1)NC(=S)NC(=O)C2=C(C=C(C=C2)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
86.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.999988

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
21

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  17  8
13  19  8
14  18  8
15  18  8
17  20  8
19  20  8
7  11  8
7  9  8
8  12  8
8  13  8
9  14  8

$$$$